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MMsINC code: MMs00528775

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O=C1N(CCCCCC(O)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C14H15NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h3-4,6-7H,1-2,5,8-9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6699 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.4178	SlogP: 1.9276	Reactive groups: 0

Topological Properties
Globularity: 0.0578663	Sterimol/B1: 3.06103	Sterimol/B2: 3.3055	Sterimol/B3: 4.27989
Sterimol/B4: 4.68999	Sterimol/L: 17.0424

Surface and Volume Properties
Accessible surface: 501.153	Positive charged surface: 301.733	Negative charged surface: 199.42	Volume: 243.125
Hydrophobic surface: 325.336	Hydrophilic surface: 175.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00528776
CHEMBLOCK-ZINC01786709